2-butan-2-yloxycarbonyl-6-nitrobenzoic acid

C12H13NO6 — CID 67718715

IUPAC2-butan-2-yloxycarbonyl-6-nitrobenzoic acid
SMILESCCC(C)OC(=O)c1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C12H13NO6/c1-3-7(2)19-12(16)8-5-4-6-9(13(17)18)10(8)11(14)15/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyFMPUSJAPIITOEY-UHFFFAOYSA-N
MW267.24 g/mol
LogP2.25
Rot. Bonds5

About 2-butan-2-yloxycarbonyl-6-nitrobenzoic acid

2-butan-2-yloxycarbonyl-6-nitrobenzoic acid (PubChem CID 67718715) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is 2-butan-2-yloxycarbonyl-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-butan-2-yloxycarbonyl-6-nitrobenzoic acid
PubChem CID67718715
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Name2-butan-2-yloxycarbonyl-6-nitrobenzoic acid
SMILESCCC(C)OC(=O)c1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C12H13NO6/c1-3-7(2)19-12(16)8-5-4-6-9(13(17)18)10(8)11(14)15/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyFMPUSJAPIITOEY-UHFFFAOYSA-N
XLogP2.25
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;2-methoxycarbonyl-6-nitrobenzoic acid
CID 173336466
N,N-diethylethanamine;3-nitrophthalic acid
CID 173102006
CID 70569621
CID 70569621
2-butan-2-yloxycarbonyl-5-nitrobenzoic acid
CID 70631591
2-[[butan-2-yl(methyl)amino]methyl]-6-nitrobenzoic acid
CID 113457480
sodium 2-carboxy-3-nitrobenzoate
CID 70569623
2-(3-methylbutoxycarbonyl)-3-nitrobenzoic acid
CID 23424135
3-nitro-2-(3-phenylbutan-2-yloxycarbonyl)benzoic acid
CID 5116102
4,5-dimethoxyphthalic acid;3-nitrophthalic acid
CID 158686651
3-butan-2-yloxy-2-nitrobenzoic acid
CID 115541024
butan-2-yl 2-chloro-5-nitrobenzoate
CID 63841314
butan-2-yl 2-amino-5-methyl-3-nitrobenzoate
CID 78997849

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxycarbonyl-6-nitrobenzoic acid?
The IUPAC name of 2-butan-2-yloxycarbonyl-6-nitrobenzoic acid (CID 67718715) is 2-butan-2-yloxycarbonyl-6-nitrobenzoic acid.
What is the SMILES notation for 2-butan-2-yloxycarbonyl-6-nitrobenzoic acid?
The canonical SMILES for 2-butan-2-yloxycarbonyl-6-nitrobenzoic acid is CCC(C)OC(=O)c1cccc([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 2-butan-2-yloxycarbonyl-6-nitrobenzoic acid?
The InChIKey is FMPUSJAPIITOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6/c1-3-7(2)19-12(16)8-5-4-6-9(13(17)18)10(8)11(14)15/h4-7H,3H2,1-2H3,(H,14,15).
What are the key properties of 2-butan-2-yloxycarbonyl-6-nitrobenzoic acid?
2-butan-2-yloxycarbonyl-6-nitrobenzoic acid has a molecular weight of 267.24 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxycarbonyl-6-nitrobenzoic acid is sourced from PubChem (CID 67718715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).